[molpro-user] MEP calculation with slapaf

Takao Kobayashi tkoba at rsi.co.jp
Thu May 22 07:01:55 BST 2008

Dear MOLPRO users,

I am trying to calculate MEP at the CASSCF level with slapaf in MOLPRO2006.
The MOLPRO manual (39.3.3 at Page 270) indicates that the MEP 
calclation with slapaf
can be performed but I have not succeeded yet.
It seems from MOLCAS manual that the MEP calculation with slapaf 
should be combined
with the optimization under constraint of radius of sphere.
But an option for setting the radius constraint in optimization can 
not be found in manual.
Is it possible to calculate MEP by using slapaf in MOLPRO2006?

Best regards,
Takao Kobayashi

                     Dr. Takao Kobayashi
                  Mitsubishi Chemical Group
           Science & Technology Research Center, Inc.
    1000 Kamoshida-cho, Aoba-ku, Yokohama 227-8502, Japan

        e-mail: tkoba at rsi.co.jp
              (or kobayashi.takao at ms.m-kagaku.co.jp)

            Tel:     (+81) 45-963-3834
            Fax:     (+81) 45-963-3835

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